
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp35.ch.
                 Created on  5/28/12 at 12:21:22 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  237 Cartesian coordinates will be optimised for   79 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -292.0043164     RMS force=    0.9940524128E-06
 OPTIM> Final energy  =    -290.9119713     RMS force=    0.9919190538E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     42868.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.00     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 350 RMS= 0.4777 Dev= 1.03% S= 48.74 time= 2.02
 Following    3 images are candidates for TS:    1    3    8  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         54
 DNEB run yielded 3 true transition state(s) time=   2.92

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     609 steps. Energy=    -292.6027764       time=       0.51
 Minus side of path:                     509 steps. Energy=    -289.0948171       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6027764  4.0078         -288.5949954 0.49982         -289.0948171  13.115   9.521   7.168  11.022
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     547 steps. Energy=    -289.2909295       time=       0.44
 Minus side of path:                     650 steps. Energy=    -290.5381935       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2909295  2.3578         -286.9331673  3.6050         -290.5381935  13.999  10.957   5.870  13.458
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     502 steps. Energy=    -290.9119713       time=       0.42
 Minus side of path:                     604 steps. Energy=    -293.9590557       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9119713  5.6572         -285.2547614  8.7043         -293.9590557  13.546  11.253   4.929  16.027
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     27609.    
 decide> The unconnected minima in the chain and their distances are:
     7       29.49     5     6       11.49     4     3        7.65     1 
 

 tryconnect> 280-iteration DNEB run for minima 5_U and 7_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 280 RMS= 0.2300 Dev= 1.31% S= 36.69 time= 1.27
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.22

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     864 steps. Energy=    -293.9590557       time=       0.87
 Minus side of path:                     561 steps. Energy=    -288.7006341       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9590557  8.3699         -285.5891320  3.1115         -288.7006341  19.257   7.491   7.939   9.950
        Known (#7)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 4_U and 6_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.6594 Dev= 0.45% S= 11.94 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     572 steps. Energy=    -288.7408160       time=       0.47
 Minus side of path:                     659 steps. Energy=    -290.5381935       time=       0.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7408160  1.7532         -286.9875677  3.5506         -290.5381935  17.029  13.382   2.579  30.633
        *NEW* (Placed in 9)                                     Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.8082 Dev= 0.19% S= 7.70 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     489 steps. Energy=    -292.0043164       time=       0.38
 Minus side of path:                     529 steps. Energy=    -292.6027764       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0043164 0.56369         -291.4406295  1.1621         -292.6027764   8.066   7.647   2.950  26.776
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     21560.    
 decide> The unconnected minima in the chain and their distances are:
     8       27.64     9     9        7.63     4 
 

 tryconnect> 280-iteration DNEB run for minima 8_F and 9_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 280 RMS= 5.9009 Dev= 1.55% S= 31.88 time= 1.30
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):         32
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=   9.87

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     488 steps. Energy=    -288.7006341       time=       0.40
 Minus side of path:                     501 steps. Energy=    -291.5341194       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7006341 0.11962         -288.5810121  2.9531         -291.5341194   4.793   4.524   7.467  10.579
        Known (#8)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2503 Dev= 0.26% S= 7.85 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.85

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     495 steps. Energy=    -287.2547512       time=       0.39
 Minus side of path:                     502 steps. Energy=    -291.8124977       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.2547512 0.75095         -286.5038041  5.3087         -291.8124977   7.997   5.871   6.957  11.355
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     21591.    
 decide> The unconnected minima in the chain and their distances are:
    10       27.67     9     9        4.40    11    11        6.81     4 
 

 tryconnect> 280-iteration DNEB run for minima 9_U and 10_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 280 RMS= 0.3915 Dev= 2.93% S= 31.74 time= 1.28
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     508 steps. Energy=    -287.6760400       time=       0.40
 Minus side of path:                     498 steps. Energy=    -287.6849766       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.6760400 0.98277         -286.6932677 0.99171         -287.6849766   2.878   2.714  27.456   2.877
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2382 Dev= 0.04% S= 4.52 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     520 steps. Energy=    -287.2547512       time=       0.42
 Minus side of path:                     508 steps. Energy=    -288.7408160       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.2547512 0.23412         -287.0206348  1.7202         -288.7408160   4.700   4.401   4.137  19.096
        Known (#11)                                             Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2435 Dev= 0.24% S= 6.94 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     582 steps. Energy=    -289.2909295       time=       0.48
 Minus side of path:                     524 steps. Energy=    -286.9843956       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2909295  2.4464         -286.8445492 0.13985         -286.9843956  11.486  11.042   4.148  19.043
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     10082.    
 decide> The unconnected minima in the chain and their distances are:
    10       20.04    14    13       11.75    16    16        3.57     9    12        7.18     4 
 

 tryconnect> 210-iteration DNEB run for minima 10_F and 14_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.2110 Dev= 0.80% S= 22.37 time= 0.74
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   1.68

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     505 steps. Energy=    -291.5341194       time=       0.42
 Minus side of path:                     435 steps. Energy=    -290.4755986       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5341194  1.1009         -290.4332268 0.42372E-01     -290.4755986   3.963   3.575  13.143   6.011
        Known (#10)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 13_U and 16_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2544 Dev= 0.11% S= 11.96 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     661 steps. Energy=    -289.2909295       time=       0.57
 Minus side of path:                     537 steps. Energy=    -287.6760400       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2909295  4.2094         -285.0815210  2.5945         -287.6760400  17.119  12.187   2.849  27.732
        Known (#15)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 16_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1542 Dev= 0.02% S= 3.68 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.78
 isnewts> transition state is the same as number       10 energy=     -287.0206347976
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     519 steps. Energy=    -287.2547512       time=       0.41
 Minus side of path:                     523 steps. Energy=    -288.7408160       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.2547512 0.23412         -287.0206348  1.7202         -288.7408160   4.700   4.401   4.145  19.059
        Known (#11)                                             Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1575 Dev= 0.15% S= 7.27 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     507 steps. Energy=    -291.8124977       time=       0.40
 Minus side of path:                     507 steps. Energy=    -289.0948171       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8124977  3.2727         -288.5397659 0.55505         -289.0948171   7.271   7.185   7.861  10.050
        Known (#12)                                             Known (#4)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     7663.7    
 decide> The unconnected minima in the chain and their distances are:
    17       19.65    14    16        4.15    11 
 

 tryconnect> 175-iteration DNEB run for minima 14_U and 17_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2472 Dev= 0.77% S= 20.62 time= 0.52
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     548 steps. Energy=    -289.5608738       time=       0.45
 Minus side of path:                     496 steps. Energy=    -287.6849766       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5608738  2.0166         -287.5442846 0.14069         -287.6849766   5.198   4.145  20.002   3.950
        *NEW* (Placed in 18)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 16_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0575 Dev= 0.03% S= 4.16 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     499 steps. Energy=    -287.2547512       time=       0.39
 Minus side of path:                     492 steps. Energy=    -286.9843956       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.2547512 0.31450         -286.9402525 0.44143E-01     -286.9843956   4.260   4.147   3.195  24.727
        Known (#11)                                             Known (#16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     8251.1    
 decide> The unconnected minima in the chain and their distances are:
     8       20.21    14 
 

 tryconnect> 210-iteration DNEB run for minima 8_F and 14_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1595 Dev= 1.81% S= 22.33 time= 0.74
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.67
 isnewts> transition state is the same as number       16 energy=     -287.5442846485
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     553 steps. Energy=    -289.5608738       time=       0.45
 Minus side of path:                     522 steps. Energy=    -287.6849766       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5608738  2.0166         -287.5442846 0.14069         -287.6849766   5.199   4.148  19.897   3.970
        Known (#18)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     8332.7    
 decide> The unconnected minima in the chain and their distances are:
    17       20.27    18 
 

 tryconnect> 210-iteration DNEB run for minima 17_F and 18_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0903 Dev= 0.54% S= 21.12 time= 0.74
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     512 steps. Energy=    -289.5608738       time=       0.40
 Minus side of path:                     729 steps. Energy=    -291.5341194       time=       0.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5608738 0.97317E-01     -289.4635567  2.0706         -291.5341194  20.899  20.390   3.824  20.658
        Known (#18)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -292.0043164 0.56369        -291.4406295  1.1621        -292.6027764   8.066   7.647   2.950  26.776
   1     -292.6027764  4.0078        -288.5949954 0.49982        -289.0948171  13.115   9.521   7.168  11.022
  15     -289.0948171 0.55505        -288.5397659  3.2727        -291.8124977   7.271   7.185   7.861  10.050
   8     -291.8124977  5.3087        -286.5038041 0.75095        -287.2547512   7.997   5.871   6.957  11.355
  17     -287.2547512 0.31450        -286.9402525 0.44143E-01    -286.9843956   4.260   4.147   3.195  24.727
  11     -286.9843956 0.13985        -286.8445492  2.4464        -289.2909295  11.486  11.042   4.148  19.043
  13     -289.2909295  4.2094        -285.0815210  2.5945        -287.6760400  17.119  12.187   2.849  27.732
   9     -287.6760400 0.98277        -286.6932677 0.99171        -287.6849766   2.878   2.714  27.456   2.877
  16     -287.6849766 0.14069        -287.5442846  2.0166        -289.5608738   5.198   4.145  20.002   3.950
  19     -289.5608738 0.97317E-01    -289.4635567  2.0706        -291.5341194  20.899  20.390   3.824  20.658
   7     -291.5341194  2.9531        -288.5810121 0.11962        -288.7006341   4.793   4.524   7.467  10.579
   4     -288.7006341  3.1115        -285.5891320  8.3699        -293.9590557  19.257   7.491   7.939   9.950
   3     -293.9590557  8.7043        -285.2547614  5.6572        -290.9119713  13.546  11.253   4.929  16.027

 Number of TS in the path       =     13
 Number of cycles               =      8

 Elapsed time=                                53.26
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             50446 time=          26.82 %= 50.4
 OPTIM> # of energy+gradient+Hessian calls=      1017 time=           1.10 %=  2.1
